RTX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| O9 | C10 | sing | 1.36Å | 1.35Å | |
| O9 | C8 | sing | 1.36Å | 1.35Å | |
| C7 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C8 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.60Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.40Å | 1.38Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | N2 | sing | 1.41Å | 1.41Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C1 | sing | 1.46Å | 1.41Å | |
| C1 | C24 | sing | 1.53Å | 1.55Å | |
| C24 | C27 | sing | 1.53Å | 1.58Å | |
| C27 | C30 | sing | 1.53Å | 1.57Å | |
| C37 | C45 | sing | 1.53Å | 1.57Å | |
| C37 | N33 | sing | 1.47Å | 1.49Å | |
| C30 | N33 | sing | 1.47Å | 1.51Å | |
| N33 | C36 | sing | 1.47Å | 1.51Å | |
| C36 | C39 | sing | 1.53Å | 1.55Å | |
| C39 | H1 | sing | 1.09Å | 1.10Å | |
| C39 | H2 | sing | 1.09Å | 1.10Å | |
| C39 | H3 | sing | 1.09Å | 1.10Å | |
| C36 | H4 | sing | 1.09Å | 1.10Å | |
| C36 | H5 | sing | 1.09Å | 1.10Å | |
| C37 | H7 | sing | 1.09Å | 1.10Å | |
| C37 | H8 | sing | 1.09Å | 1.10Å | |
| C45 | H9 | sing | 1.09Å | 1.10Å | |
| C45 | H10 | sing | 1.09Å | 1.10Å | |
| C45 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C4 | H23 | sing | 1.08Å | 1.08Å | |
| C5 | H24 | sing | 1.08Å | 1.08Å | |
| C6 | H25 | sing | 1.08Å | 1.08Å | |
| C7 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C10 | 119.0° | 120.0° |
| C15 | C14 | C13 | 116.4° | 120.4° |
| C15 | C14 | H21 | 121.8° | 119.8° |
| C14 | C15 | H22 | 120.5° | 120.0° |
| C15 | C10 | O9 | 112.2° | 120.0° |
| C15 | C10 | C11 | 126.2° | 119.5° |
| C10 | C15 | H22 | 120.5° | 119.9° |
| C10 | O9 | C8 | 118.7° | 119.7° |
| O9 | C10 | C11 | 121.6° | 120.5° |
| O9 | C8 | C7 | 118.2° | 120.0° |
| O9 | C8 | C3 | 119.5° | 120.5° |
| C8 | C7 | C6 | 122.3° | 120.1° |
| C7 | C8 | C3 | 122.3° | 119.4° |
| C8 | C7 | H26 | 118.8° | 119.9° |
| C7 | C6 | C5 | 120.0° | 120.3° |
| C7 | C6 | H25 | 120.0° | 119.8° |
| C6 | C7 | H26 | 118.8° | 120.0° |
| C14 | C13 | CL1 | 113.5° | 120.1° |
| C14 | C13 | C12 | 125.7° | 120.0° |
| C13 | C14 | H21 | 121.8° | 119.8° |
| C10 | C11 | C12 | 113.9° | 120.3° |
| C10 | C11 | N2 | 120.8° | 119.3° |
| C8 | C3 | C4 | 112.1° | 120.3° |
| C8 | C3 | N2 | 123.7° | 119.1° |
| C6 | C5 | C4 | 115.9° | 120.1° |
| C6 | C5 | H24 | 122.1° | 119.9° |
| C5 | C6 | H25 | 120.0° | 119.9° |
| CL1 | C13 | C12 | 120.8° | 120.0° |
| C13 | C12 | C11 | 118.7° | 119.8° |
| C13 | C12 | H20 | 120.6° | 120.1° |
| C12 | C11 | N2 | 125.2° | 120.5° |
| C11 | C12 | H20 | 120.7° | 120.0° |
| C11 | N2 | C3 | 114.4° | 117.7° |
| C11 | N2 | C1 | 129.8° | 121.2° |
| C4 | C3 | N2 | 123.9° | 120.6° |
| C3 | C4 | C5 | 127.4° | 119.8° |
| C3 | C4 | H23 | 116.3° | 120.1° |
| C3 | N2 | C1 | 113.3° | 121.1° |
| C5 | C4 | H23 | 116.4° | 120.1° |
| C4 | C5 | H24 | 122.1° | 120.0° |
| N2 | C1 | C24 | 131.6° | 109.4° |
| N2 | C1 | H18 | 103.7° | 109.5° |
| N2 | C1 | H19 | 103.7° | 109.5° |
| C1 | C24 | C27 | 109.6° | 109.4° |
| C1 | C24 | H16 | 109.4° | 109.5° |
| C1 | C24 | H17 | 109.4° | 109.5° |
| C24 | C1 | H18 | 103.7° | 109.5° |
| C24 | C1 | H19 | 103.7° | 109.5° |
| C24 | C27 | C30 | 114.6° | 109.4° |
| C24 | C27 | H14 | 108.2° | 109.5° |
| C24 | C27 | H15 | 108.2° | 109.4° |
| C27 | C24 | H16 | 109.5° | 109.5° |
| C27 | C24 | H17 | 109.5° | 109.5° |
| C27 | C30 | N33 | 114.9° | 109.5° |
| C27 | C30 | H12 | 108.1° | 109.5° |
| C27 | C30 | H13 | 108.1° | 109.4° |
| C30 | C27 | H14 | 108.2° | 109.5° |
| C30 | C27 | H15 | 108.2° | 109.4° |
| C45 | C37 | N33 | 119.2° | 109.5° |
| C45 | C37 | H7 | 107.0° | 109.5° |
| C45 | C37 | H8 | 107.0° | 109.5° |
| C37 | C45 | H9 | 109.5° | 109.5° |
| C37 | C45 | H10 | 109.5° | 109.5° |
| C37 | C45 | H11 | 109.5° | 109.5° |
| C37 | N33 | C30 | 108.8° | 111.0° |
| C37 | N33 | C36 | 115.8° | 111.0° |
| N33 | C37 | H7 | 107.0° | 109.4° |
| N33 | C37 | H8 | 107.0° | 109.4° |
| C30 | N33 | C36 | 110.8° | 111.0° |
| N33 | C30 | H12 | 108.1° | 109.5° |
| N33 | C30 | H13 | 108.1° | 109.5° |
| N33 | C36 | C39 | 111.6° | 109.5° |
| N33 | C36 | H4 | 109.0° | 109.5° |
| N33 | C36 | H5 | 109.0° | 109.5° |
| C36 | C39 | H1 | 109.5° | 109.5° |
| C36 | C39 | H2 | 109.5° | 109.5° |
| C36 | C39 | H3 | 109.5° | 109.5° |
| C39 | C36 | H4 | 109.0° | 109.5° |
| C39 | C36 | H5 | 108.9° | 109.4° |
| H1 | C39 | H2 | 109.5° | 109.5° |
| H1 | C39 | H3 | 109.4° | 109.5° |
| H2 | C39 | H3 | 109.5° | 109.5° |
| H4 | C36 | H5 | 109.5° | 109.5° |
| H7 | C37 | H8 | 109.5° | 109.5° |
| H9 | C45 | H10 | 109.5° | 109.4° |
| H9 | C45 | H11 | 109.5° | 109.5° |
| H10 | C45 | H11 | 109.5° | 109.5° |
| H12 | C30 | H13 | 109.4° | 109.5° |
| H14 | C27 | H15 | 109.5° | 109.5° |
| H16 | C24 | H17 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C10 | H22 | 180.0° | 180.0° |
| C14 | C15 | C10 | O9 | 178.6° | 179.7° |
| C15 | C14 | C13 | H21 | 180.0° | 179.9° |
| C14 | C15 | C10 | C11 | 2.4° | 0.1° |
| C15 | C14 | C13 | CL1 | 179.7° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C10 | O9 | C11 | 179.1° | 179.9° |
| C15 | C10 | O9 | C8 | 170.3° | 165.0° |
| C10 | C15 | C14 | C13 | 1.0° | 0.0° |
| C15 | C10 | C11 | C12 | 2.6° | 0.2° |
| C15 | C10 | C11 | N2 | 179.8° | 179.7° |
| C10 | C15 | C14 | H21 | 179.0° | 179.9° |
| C10 | O9 | C8 | C7 | 170.1° | 164.8° |
| C10 | O9 | C8 | C3 | 13.0° | 14.8° |
| O9 | C10 | C11 | C12 | 178.5° | 179.7° |
| O9 | C10 | C11 | N2 | 0.8° | 0.4° |
| O9 | C10 | C15 | H22 | 1.5° | 0.2° |
| O9 | C8 | C7 | C3 | 176.8° | 179.7° |
| O9 | C8 | C7 | C6 | 179.3° | 179.7° |
| C8 | O9 | C10 | C11 | 10.6° | 15.1° |
| O9 | C8 | C3 | C4 | 179.9° | 179.8° |
| O9 | C8 | C3 | N2 | 6.1° | 0.1° |
| O9 | C8 | C7 | H26 | 0.7° | 0.1° |
| C8 | C7 | C6 | H26 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 0.7° | 0.5° |
| C7 | C8 | C3 | C4 | 3.3° | 0.5° |
| C7 | C8 | C3 | N2 | 177.1° | 179.8° |
| C8 | C7 | C6 | H25 | 179.3° | 179.8° |
| C6 | C7 | C8 | C3 | 2.5° | 0.6° |
| C7 | C6 | C5 | H25 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 0.1° | 0.2° |
| C7 | C6 | C5 | H24 | 179.9° | 179.8° |
| C14 | C13 | CL1 | C12 | 179.8° | 180.0° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C14 | C13 | C12 | H20 | 179.6° | 180.0° |
| C13 | C14 | C15 | H22 | 179.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.4° | 0.1° |
| C10 | C11 | C12 | N2 | 177.5° | 179.9° |
| C10 | C11 | N2 | C3 | 5.9° | 14.1° |
| C10 | C11 | N2 | C1 | 166.1° | 166.2° |
| C10 | C11 | C12 | H20 | 178.6° | 179.9° |
| C11 | C10 | C15 | H22 | 177.6° | 179.9° |
| C8 | C3 | N2 | C11 | 3.4° | 14.4° |
| C8 | C3 | C4 | N2 | 173.8° | 179.7° |
| C8 | C3 | C4 | C5 | 2.9° | 0.2° |
| C8 | C3 | N2 | C1 | 167.0° | 165.9° |
| C8 | C3 | C4 | H23 | 177.1° | 179.8° |
| C3 | C8 | C7 | H26 | 177.5° | 179.6° |
| C6 | C5 | C4 | C3 | 1.4° | 0.0° |
| C6 | C5 | C4 | H24 | 180.0° | 180.0° |
| C6 | C5 | C4 | H23 | 178.6° | 180.0° |
| C5 | C6 | C7 | H26 | 179.3° | 179.7° |
| CL1 | C13 | C12 | C11 | 179.4° | 180.0° |
| CL1 | C13 | C12 | H20 | 0.6° | 0.0° |
| CL1 | C13 | C14 | H21 | 0.3° | 0.0° |
| C13 | C12 | C11 | H20 | 180.0° | 180.0° |
| C13 | C12 | C11 | N2 | 179.0° | 179.8° |
| C12 | C13 | C14 | H21 | 179.9° | 180.0° |
| C12 | C11 | N2 | C3 | 171.5° | 165.8° |
| C12 | C11 | N2 | C1 | 11.3° | 13.9° |
| C11 | N2 | C3 | C4 | 169.6° | 165.9° |
| C11 | N2 | C3 | C1 | 163.5° | 179.7° |
| C11 | N2 | C1 | C24 | 12.3° | 90.0° |
| C11 | N2 | C1 | H18 | 135.1° | 30.0° |
| C11 | N2 | C1 | H19 | 110.5° | 150.0° |
| N2 | C11 | C12 | H20 | 1.0° | 0.2° |
| C3 | C4 | C5 | H23 | 180.0° | 180.0° |
| C4 | C3 | N2 | C1 | 6.1° | 13.8° |
| C3 | C4 | C5 | H24 | 178.6° | 180.0° |
| N2 | C3 | C4 | C5 | 176.7° | 179.9° |
| C3 | N2 | C1 | C24 | 172.7° | 90.3° |
| C3 | N2 | C1 | H18 | 64.5° | 149.7° |
| C3 | N2 | C1 | H19 | 49.9° | 29.7° |
| N2 | C3 | C4 | H23 | 3.3° | 0.1° |
| C4 | C5 | C6 | H25 | 179.9° | 179.9° |
| N2 | C1 | C24 | H18 | 122.8° | 120.0° |
| N2 | C1 | C24 | H19 | 122.8° | 120.0° |
| N2 | C1 | C24 | C27 | 141.2° | 180.0° |
| N2 | C1 | C24 | H16 | 21.2° | 60.0° |
| N2 | C1 | C24 | H17 | 98.8° | 60.0° |
| N2 | C1 | H18 | H19 | 110.1° | 120.0° |
| C1 | C24 | C27 | H16 | 120.0° | 120.0° |
| C1 | C24 | C27 | H17 | 120.0° | 120.0° |
| C1 | C24 | C27 | C30 | 79.3° | 180.0° |
| C1 | C24 | C27 | H14 | 41.5° | 60.0° |
| C1 | C24 | C27 | H15 | 160.0° | 60.1° |
| C1 | C24 | H16 | H17 | 119.9° | 120.0° |
| C24 | C1 | H18 | H19 | 110.1° | 120.0° |
| C24 | C27 | C30 | H14 | 120.8° | 120.0° |
| C24 | C27 | C30 | H15 | 120.8° | 119.9° |
| C24 | C27 | C30 | N33 | 123.7° | 175.0° |
| C24 | C27 | C30 | H12 | 115.6° | 55.0° |
| C24 | C27 | C30 | H13 | 2.8° | 65.0° |
| C24 | C27 | H14 | H15 | 117.7° | 120.0° |
| C27 | C24 | H16 | H17 | 120.0° | 120.0° |
| C27 | C24 | C1 | H18 | 96.0° | 60.0° |
| C27 | C24 | C1 | H19 | 18.4° | 60.0° |
| C27 | C30 | N33 | C37 | 95.5° | 160.3° |
| C27 | C30 | N33 | H12 | 120.8° | 120.1° |
| C27 | C30 | N33 | H13 | 120.8° | 120.0° |
| C27 | C30 | N33 | C36 | 136.0° | 75.7° |
| C27 | C30 | H12 | H13 | 117.5° | 120.0° |
| C30 | C27 | H14 | H15 | 117.6° | 120.0° |
| C30 | C27 | C24 | H16 | 160.7° | 60.0° |
| C30 | C27 | C24 | H17 | 40.7° | 60.0° |
| C45 | C37 | N33 | H7 | 121.4° | 120.0° |
| C45 | C37 | N33 | H8 | 121.4° | 120.0° |
| C45 | C37 | N33 | C30 | 144.9° | 72.0° |
| C45 | C37 | N33 | C36 | 19.3° | 164.0° |
| C45 | C37 | H7 | H8 | 115.6° | 120.1° |
| C37 | C45 | H9 | H10 | 120.0° | 120.0° |
| C37 | C45 | H9 | H11 | 120.0° | 120.0° |
| C37 | C45 | H10 | H11 | 120.0° | 120.0° |
| C37 | N33 | C30 | C36 | 128.4° | 124.0° |
| C37 | N33 | C36 | C39 | 67.9° | 66.1° |
| C37 | N33 | C36 | H4 | 171.7° | 54.0° |
| C37 | N33 | C36 | H5 | 52.4° | 174.0° |
| N33 | C37 | H7 | H8 | 115.6° | 120.0° |
| N33 | C37 | C45 | H9 | 180.0° | 60.9° |
| N33 | C37 | C45 | H10 | 60.0° | 179.2° |
| N33 | C37 | C45 | H11 | 60.0° | 59.2° |
| C37 | N33 | C30 | H12 | 143.7° | 40.3° |
| C37 | N33 | C30 | H13 | 25.3° | 79.7° |
| C30 | N33 | C36 | C39 | 167.5° | 170.0° |
| C30 | N33 | C36 | H4 | 47.2° | 70.0° |
| C30 | N33 | C36 | H5 | 72.2° | 50.0° |
| C30 | N33 | C37 | H7 | 93.7° | 168.0° |
| C30 | N33 | C37 | H8 | 23.5° | 48.0° |
| N33 | C30 | H12 | H13 | 117.5° | 120.0° |
| N33 | C30 | C27 | H14 | 2.9° | 64.9° |
| N33 | C30 | C27 | H15 | 115.6° | 55.1° |
| N33 | C36 | C39 | H4 | 120.3° | 120.0° |
| N33 | C36 | C39 | H5 | 120.3° | 120.0° |
| N33 | C36 | C39 | H1 | 180.0° | 60.0° |
| N33 | C36 | C39 | H2 | 60.0° | 60.0° |
| N33 | C36 | C39 | H3 | 60.0° | 180.0° |
| N33 | C36 | H4 | H5 | 119.1° | 120.0° |
| C36 | N33 | C37 | H7 | 140.7° | 44.0° |
| C36 | N33 | C37 | H8 | 102.0° | 76.0° |
| C36 | N33 | C30 | H12 | 15.2° | 164.3° |
| C36 | N33 | C30 | H13 | 103.2° | 44.3° |
| C36 | C39 | H1 | H2 | 120.0° | 120.0° |
| C36 | C39 | H1 | H3 | 120.0° | 120.0° |
| C36 | C39 | H2 | H3 | 120.0° | 120.0° |
| C39 | C36 | H4 | H5 | 119.0° | 119.9° |
| H1 | C39 | H2 | H3 | 119.9° | 120.0° |
| H1 | C39 | C36 | H4 | 59.6° | 60.1° |
| H1 | C39 | C36 | H5 | 59.7° | 180.0° |
| H2 | C39 | C36 | H4 | 179.7° | 180.0° |
| H2 | C39 | C36 | H5 | 60.3° | 60.0° |
| H3 | C39 | C36 | H4 | 60.3° | 60.0° |
| H3 | C39 | C36 | H5 | 179.7° | 60.0° |
| H7 | C37 | C45 | H9 | 58.6° | 59.1° |
| H7 | C37 | C45 | H10 | 61.4° | 60.9° |
| H7 | C37 | C45 | H11 | 178.6° | 179.1° |
| H8 | C37 | C45 | H9 | 58.6° | 179.1° |
| H8 | C37 | C45 | H10 | 178.6° | 59.2° |
| H8 | C37 | C45 | H11 | 61.4° | 60.8° |
| H9 | C45 | H10 | H11 | 120.0° | 120.0° |
| H12 | C30 | C27 | H14 | 123.7° | 175.0° |
| H12 | C30 | C27 | H15 | 5.2° | 64.9° |
| H13 | C30 | C27 | H14 | 117.9° | 55.0° |
| H13 | C30 | C27 | H15 | 123.6° | 175.1° |
| H14 | C27 | C24 | H16 | 78.5° | 180.0° |
| H14 | C27 | C24 | H17 | 161.5° | 60.0° |
| H15 | C27 | C24 | H16 | 40.0° | 59.9° |
| H15 | C27 | C24 | H17 | 80.0° | 179.9° |
| H16 | C24 | C1 | H18 | 144.0° | NaN° |
| H16 | C24 | C1 | H19 | 101.6° | 60.0° |
| H17 | C24 | C1 | H18 | 24.0° | 60.0° |
| H17 | C24 | C1 | H19 | 138.4° | 180.0° |
| H21 | C14 | C15 | H22 | 1.0° | 0.1° |
| H23 | C4 | C5 | H24 | 1.4° | 0.0° |
| H24 | C5 | C6 | H25 | 0.1° | 0.1° |
| H25 | C6 | C7 | H26 | 0.7° | 0.0° |
